N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

C24H28BrN3O3S — CID 91971999

IUPACN-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C24H28BrN3O3S/c1-27-12-14-28(15-13-27)23-17-21(8-9-24(23)31-2)32(29,30)26-11-10-19-5-3-4-18-6-7-20(25)16-22(18)19/h3-9,16-17,26H,10-15H2,1-2H3
InChIKeyIQIGNPHIOTYWIF-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.88
Rot. Bonds7

About N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 91971999) has the molecular formula C24H28BrN3O3S and a molecular weight of 518.48 g/mol. Its IUPAC name is N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID91971999
Molecular FormulaC24H28BrN3O3S
Molecular Weight518.48 g/mol
Exact Mass517.10
IUPAC NameN-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1
InChIInChI=1S/C24H28BrN3O3S/c1-27-12-14-28(15-13-27)23-17-21(8-9-24(23)31-2)32(29,30)26-11-10-19-5-3-4-18-6-7-20(25)16-22(18)19/h3-9,16-17,26H,10-15H2,1-2H3
InChIKeyIQIGNPHIOTYWIF-UHFFFAOYSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 17940125
4-methoxy-3-(4-methylpiperazin-1-yl)-N-(2-naphthalen-1-ylethyl)benzenesulfonamide
CID 118464995
4-methoxy-N-[2-(7-methoxynaphthalen-1-yl)ethyl]-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 118464996
4-methoxy-N-[2-(7-methoxynaphthalen-1-yl)ethyl]-3-piperazin-1-ylbenzenesulfonamide
CID 118464998
N-[2-(7-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 118465011
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 118465023
N-[2-(7-bromonaphthalen-1-yl)-2-methylpropyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 118465045
N-[2-(7-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 118465171
N-(2-bromo-4-methylphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 17940234
6-bromo-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 17940243
N-(3-(4-(2-methoxyphenyl)piperazin-1-yl)propyl)naphthalene-2-sulfonamide
CID 42388639
4-methoxy-N-(2-naphthalen-1-ylethyl)-3-piperazin-1-ylbenzenesulfonamide
CID 118456745

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 91971999) is N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2cccc3ccc(Br)cc23)cc1N1CCN(C)CC1.
What is the InChIKey of N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is IQIGNPHIOTYWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3S/c1-27-12-14-28(15-13-27)23-17-21(8-9-24(23)31-2)32(29,30)26-11-10-19-5-3-4-18-6-7-20(25)16-22(18)19/h3-9,16-17,26H,10-15H2,1-2H3.
What are the key properties of N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 518.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-bromonaphthalen-1-yl)ethyl]-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 91971999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).